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BDBM264027

E3L012355
Internal ID: BDB012355
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB012355/BDB012355.sdf
Basic Properties
Compound ID
E3L012355
Internal ID
BDB012355
Molecular formula
C20H20ClN3O4
Molecular weight
401.850000
Exact mass
401.114234
XLogP
4.2327
TPSA
86.4700
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
UDNZKYWBVTTWJF-UHFFFAOYSA-N
SMILES
CC(C)COc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
Aliases
BDBM264027 (preferred) 2-[5-[[4-Chloro-2-(2-methylpropoxy)phenyl]methoxy] pyrazol-1-yl]pyridine-4-carboxylic acid (source_name) BDBM264027 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM264027 medium
; target=Lysine-specific demethylase 5A
Q8NHM5 KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2
Lysine-specific demethylase 2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM264027 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264027 Open - 10.7270/Q29Z9762
PubChem CID90205429 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)COc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012355/BDB012355.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012355/BDB012355.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012355/BDB012355.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012355/BDB012355.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012355/BDB012355.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM264027 IC50 5500 nM Low DOI: 10.7270/Q29Z9762 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264027 IC50 550 nM Moderate DOI: 10.7270/Q29Z9762 1